Fix bug in SS gradients after SA gradients
A SA gradient calculation computes and stores a "variational" density in the RunFile, that's used for the gradients. A subsequent SS gradient calculation would use the leftover variational density instead of the correct SS density, resulting in wrong gradients (or a crash with RICD). This fixes it by wiping out the variational density at every RASSCF calculation.
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Documentation updated or not needed. -
Test created or not needed. -
Attribution in source files and CONTRIBUTORS.md
updated if necessary.